# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lwk756m
_database_code_depnum_ccdc_archive 'CCDC 2426212'
loop_
_audit_author_name
_audit_author_address
'Li Yongxin'
;NTU
Singapore
;
_audit_update_record             
;
2025-02-23 deposited with the CCDC.	2025-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H17 O12 Os3'
_chemical_formula_weight         1104.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.3904(9)
_cell_length_b                   14.3475(11)
_cell_length_c                   16.4480(13)
_cell_angle_alpha                90
_cell_angle_beta                 96.858(3)
_cell_angle_gamma                90
_cell_volume                     2903.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9843
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      30.54

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.526
_exptl_crystal_F_000             2012
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    13.160
_shelx_estimated_absorpt_T_min   0.353
_shelx_estimated_absorpt_T_max   0.506
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_T_max  0.51
_exptl_absorpt_process_details   
; 
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). 
"Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination" 
J. Appl. Cryst. 48, 3-10. 
doi:10.1107/S1600576714022985 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_power             0.04
_diffrn_source_current           0.8
_diffrn_source_voltage           50
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            47413
_diffrn_reflns_av_unetI/netI     0.1138
_diffrn_reflns_av_R_equivalents  0.1280
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.889
_diffrn_reflns_theta_max         31.008
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9237
_reflns_number_gt                5319
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0152P)²+2.3259P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9237
_refine_ls_number_parameters     386
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.0927
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.21925(3) 0.50399(2) 0.26514(2) 0.02525(9) Uani 1 1 d . . . . .
H1 H 0.279(6) 0.616(5) 0.209(4) 0.02(2) Uiso 1 1 d . . . . .
Os2 Os 0.36751(3) 0.54571(2) 0.15327(2) 0.02704(9) Uani 1 1 d . . . . .
Os3 Os 0.19616(3) 0.41723(2) 0.11375(2) 0.02765(9) Uani 1 1 d . . . . .
O1 O 0.1307(5) 0.3336(4) 0.3424(4) 0.0445(18) Uani 1 1 d . . . . .
O2 O -0.0022(5) 0.5904(4) 0.2474(4) 0.0461(18) Uani 1 1 d . . . . .
O3 O 0.5501(6) 0.6855(5) 0.2087(4) 0.0508(19) Uani 1 1 d . . . . .
O4 O 0.5055(6) 0.4201(5) 0.0568(4) 0.060(2) Uani 1 1 d . . . . .
O5 O 0.2939(6) 0.6639(5) 0.0049(4) 0.0452(18) Uani 1 1 d . . . . .
O6 O 0.2348(7) 0.3661(5) -0.0617(4) 0.060(2) Uani 1 1 d . . . . .
O7 O 0.0562(6) 0.5871(5) 0.0552(4) 0.055(2) Uani 1 1 d . . . . .
O8 O -0.0062(5) 0.3023(4) 0.1342(4) 0.0433(17) Uani 1 1 d . . . . .
O9 O 0.3451(5) 0.2658(4) 0.2008(4) 0.0390(16) Uani 1 1 d . . . . .
O10 O 0.3872(4) 0.4666(4) 0.2668(3) 0.0261(13) Uani 1 1 d . . . . .
O11 O 0.2969(4) 0.5779(4) 0.3705(3) 0.0260(13) Uani 1 1 d . . . . .
O12 O 0.6243(5) 0.5429(4) 0.4009(3) 0.0292(13) Uani 1 1 d . . . . .
C1 C 0.1641(7) 0.4001(6) 0.3152(5) 0.029(2) Uani 1 1 d . . . . .
C2 C 0.0814(7) 0.5554(6) 0.2536(5) 0.028(2) Uani 1 1 d . . . . .
C3 C 0.4817(8) 0.6333(7) 0.1915(6) 0.038(2) Uani 1 1 d . . . . .
C4 C 0.4546(8) 0.4665(7) 0.0935(5) 0.042(3) Uani 1 1 d . . . . .
C5 C 0.3218(7) 0.6171(6) 0.0594(5) 0.035(2) Uani 1 1 d . . . . .
C6 C 0.2215(8) 0.3845(7) 0.0035(6) 0.040(2) Uani 1 1 d . . . . .
C7 C 0.1082(8) 0.5248(6) 0.0786(5) 0.037(2) Uani 1 1 d . . . . .
C8 C 0.0685(7) 0.3444(6) 0.1248(5) 0.030(2) Uani 1 1 d . . . . .
C9 C 0.2928(7) 0.3218(6) 0.1689(5) 0.032(2) Uani 1 1 d . . . . .
C10 C 0.4533(7) 0.5066(6) 0.3307(5) 0.0231(18) Uani 1 1 d . . . . .
C11 C 0.4003(7) 0.5636(6) 0.3849(5) 0.0254(19) Uani 1 1 d . . . . .
C12 C 0.4663(4) 0.6094(4) 0.4514(3) 0.0250(19) Uani 1 1 d G . . . .
C13 C 0.4235(3) 0.6664(4) 0.5079(3) 0.031(2) Uani 1 1 d G . . . .
H13 H 0.347126 0.674788 0.505171 0.037 Uiso 1 1 calc R U . . .
C14 C 0.4926(5) 0.7111(3) 0.5685(3) 0.034(2) Uani 1 1 d G . . . .
H14 H 0.463334 0.750107 0.607105 0.041 Uiso 1 1 calc R U . . .
C15 C 0.6043(4) 0.6989(4) 0.5725(3) 0.038(2) Uani 1 1 d G . . . .
H15 H 0.651528 0.729445 0.613872 0.046 Uiso 1 1 calc R U . . .
C16 C 0.6471(3) 0.6419(4) 0.5160(3) 0.036(2) Uani 1 1 d G . . . .
H16 H 0.723515 0.633464 0.518705 0.043 Uiso 1 1 calc R U . . .
C17 C 0.5781(4) 0.5971(3) 0.4554(3) 0.031(2) Uani 1 1 d G . . . .
C18 C 0.5616(7) 0.4966(6) 0.3396(5) 0.030(2) Uani 1 1 d . . . . .
C19 C 0.6282(4) 0.4410(4) 0.2894(3) 0.031(2) Uani 1 1 d G . . . .
C20 C 0.7324(5) 0.4699(4) 0.2777(4) 0.046(3) Uani 1 1 d G . . . .
H20 H 0.760643 0.526434 0.301615 0.055 Uiso 1 1 calc R U . . .
C21 C 0.7951(4) 0.4161(5) 0.2310(4) 0.054(3) Uani 1 1 d G . . . .
H21 H 0.866241 0.435814 0.223059 0.065 Uiso 1 1 calc R U . . .
C22 C 0.7537(4) 0.3333(4) 0.1961(3) 0.041(2) Uani 1 1 d G . . . .
H22 H 0.796571 0.296556 0.164177 0.049 Uiso 1 1 calc R U . . .
C23 C 0.6496(5) 0.3045(3) 0.2078(3) 0.032(2) Uani 1 1 d G . . . .
H23 H 0.621302 0.247917 0.183849 0.038 Uiso 1 1 calc R U . . .
C24 C 0.5869(3) 0.3583(4) 0.2544(3) 0.033(2) Uani 1 1 d G . . . .
H24 H 0.515702 0.338536 0.262405 0.039 Uiso 1 1 calc R U . . .
C1S C 0.411(2) 0.2058(18) 1.0037(19) 0.085(8) Uani 0.5 1 d D U P A -1
H1S1 H 0.428356 0.268150 1.025720 0.128 Uiso 0.5 1 calc R U P A -1
H1S2 H 0.398355 0.208724 0.943800 0.128 Uiso 0.5 1 calc R U P A -1
H1S3 H 0.345265 0.182664 1.024892 0.128 Uiso 0.5 1 calc R U P A -1
C2S C 0.505(2) 0.1404(15) 1.0296(18) 0.080(7) Uani 0.5 1 d D U P A -1
H2S1 H 0.518662 0.132363 1.089677 0.096 Uiso 0.5 1 calc R U P A -1
H2S2 H 0.572556 0.158818 1.007357 0.096 Uiso 0.5 1 calc R U P A -1
C3S C 0.449(3) 0.0544(13) 0.986(2) 0.109(9) Uani 0.5 1 d D U P A -1
H3S1 H 0.432439 0.062772 0.925659 0.130 Uiso 0.5 1 calc R U P A -1
H3S2 H 0.384679 0.032576 1.009935 0.130 Uiso 0.5 1 calc R U P A -1
C4S C 0.552(3) -0.0057(15) 1.010(3) 0.135(11) Uani 0.5 1 d D U P A -1
H4S1 H 0.612120 0.007610 0.977049 0.162 Uiso 0.5 1 calc R U P A -1
H4S2 H 0.578745 -0.002219 1.069387 0.162 Uiso 0.5 1 calc R U P A -1
C5S C 0.492(3) -0.0967(18) 0.986(3) 0.147(12) Uani 0.5 1 d D U P A -1
H5S1 H 0.472532 -0.103187 0.926076 0.177 Uiso 0.5 1 calc R U P A -1
H5S2 H 0.427856 -0.106910 1.015144 0.177 Uiso 0.5 1 calc R U P A -1
C6S C 0.591(3) -0.157(2) 1.020(3) 0.185(17) Uani 0.5 1 d D U P A -1
H6S1 H 0.573451 -0.222827 1.011203 0.277 Uiso 0.5 1 calc R U P A -1
H6S2 H 0.653466 -0.140831 0.990661 0.277 Uiso 0.5 1 calc R U P A -1
H6S3 H 0.609540 -0.144492 1.078237 0.277 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os1 C2 1.850(9) . ?
Os1 C1 1.871(9) . ?
Os1 O10 2.146(5) . ?
Os1 O11 2.158(5) . ?
Os1 Os3 2.7679(5) . ?
Os1 Os2 2.8152(5) . ?
Os2 C5 1.882(9) . ?
Os2 C4 1.918(10) . ?
Os2 C3 1.939(11) . ?
Os2 O10 2.175(5) . ?
Os2 Os3 2.8282(5) . ?
Os3 C8 1.922(9) . ?
Os3 C6 1.935(9) . ?
Os3 C7 1.937(10) . ?
Os3 C9 1.968(9) . ?
O1 C1 1.152(9) . ?
O2 C2 1.145(10) . ?
O3 C3 1.141(11) . ?
O4 C4 1.138(10) . ?
O5 C5 1.141(9) . ?
O6 C6 1.136(10) . ?
O7 C7 1.141(10) . ?
O8 C8 1.132(10) . ?
O9 C9 1.123(10) . ?
O10 C10 1.378(9) . ?
O11 C11 1.291(9) . ?
O12 C17 1.363(6) . ?
O12 C18 1.369(10) . ?
C10 C18 1.340(11) . ?
C10 C11 1.426(11) . ?
C11 C12 1.443(9) . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C18 C19 1.470(9) . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C1S C2S 1.515(19) . ?
C2S C3S 1.55(2) . ?
C3S C4S 1.55(2) . ?
C4S C5S 1.53(2) . ?
C5S C6S 1.55(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Os1 C1 88.9(4) . . ?
C2 Os1 O10 169.6(3) . . ?
C1 Os1 O10 101.5(3) . . ?
C2 Os1 O11 101.8(3) . . ?
C1 Os1 O11 100.9(3) . . ?
O10 Os1 O11 76.9(2) . . ?
C2 Os1 Os3 95.3(3) . . ?
C1 Os1 Os3 91.9(2) . . ?
O10 Os1 Os3 83.98(14) . . ?
O11 Os1 Os3 158.72(14) . . ?
C2 Os1 Os2 121.0(3) . . ?
C1 Os1 Os2 139.3(2) . . ?
O10 Os1 Os2 49.79(13) . . ?
O11 Os1 Os2 99.04(13) . . ?
Os3 Os1 Os2 60.864(13) . . ?
C5 Os2 C4 92.0(4) . . ?
C5 Os2 C3 92.9(4) . . ?
C4 Os2 C3 96.7(4) . . ?
C5 Os2 O10 168.6(3) . . ?
C4 Os2 O10 96.8(3) . . ?
C3 Os2 O10 93.3(3) . . ?
C5 Os2 Os1 119.7(3) . . ?
C4 Os2 Os1 131.3(3) . . ?
C3 Os2 Os1 115.7(2) . . ?
O10 Os2 Os1 48.90(14) . . ?
C5 Os2 Os3 91.3(3) . . ?
C4 Os2 Os3 87.1(3) . . ?
C3 Os2 Os3 174.3(2) . . ?
O10 Os2 Os3 82.02(15) . . ?
Os1 Os2 Os3 58.742(12) . . ?
C8 Os3 C6 100.6(4) . . ?
C8 Os3 C7 91.2(4) . . ?
C6 Os3 C7 93.6(4) . . ?
C8 Os3 C9 92.3(4) . . ?
C6 Os3 C9 96.1(4) . . ?
C7 Os3 C9 168.9(4) . . ?
C8 Os3 Os1 99.1(2) . . ?
C6 Os3 Os1 160.3(3) . . ?
C7 Os3 Os1 84.5(3) . . ?
C9 Os3 Os1 84.6(3) . . ?
C8 Os3 Os2 159.4(2) . . ?
C6 Os3 Os2 99.9(3) . . ?
C7 Os3 Os2 86.0(3) . . ?
C9 Os3 Os2 87.0(3) . . ?
Os1 Os3 Os2 60.394(12) . . ?
C10 O10 Os1 113.1(4) . . ?
C10 O10 Os2 115.6(4) . . ?
Os1 O10 Os2 81.32(19) . . ?
C11 O11 Os1 114.0(5) . . ?
C17 O12 C18 121.1(6) . . ?
O1 C1 Os1 176.4(7) . . ?
O2 C2 Os1 177.4(7) . . ?
O3 C3 Os2 175.5(8) . . ?
O4 C4 Os2 178.8(9) . . ?
O5 C5 Os2 176.8(8) . . ?
O6 C6 Os3 178.8(10) . . ?
O7 C7 Os3 177.7(8) . . ?
O8 C8 Os3 177.5(8) . . ?
O9 C9 Os3 177.8(8) . . ?
C18 C10 O10 122.4(7) . . ?
C18 C10 C11 121.5(8) . . ?
O10 C10 C11 116.0(7) . . ?
O11 C11 C10 119.8(8) . . ?
O11 C11 C12 121.7(7) . . ?
C10 C11 C12 118.2(7) . . ?
C13 C12 C17 120.0 . . ?
C13 C12 C11 123.2(5) . . ?
C17 C12 C11 116.7(5) . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C17 C16 C15 120.0 . . ?
O12 C17 C16 117.6(5) . . ?
O12 C17 C12 122.4(4) . . ?
C16 C17 C12 120.0 . . ?
C10 C18 O12 120.0(8) . . ?
C10 C18 C19 128.2(8) . . ?
O12 C18 C19 111.7(7) . . ?
C20 C19 C24 120.0 . . ?
C20 C19 C18 120.6(5) . . ?
C24 C19 C18 119.4(5) . . ?
C19 C20 C21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C24 C23 C22 120.0 . . ?
C23 C24 C19 120.0 . . ?
C1S C2S C3S 94.5(16) . . ?
C2S C3S C4S 91.0(16) . . ?
C5S C4S C3S 92.7(17) . . ?
C4S C5S C6S 92.3(17) . . ?

_refine_diff_density_max         1.657
_refine_diff_density_min         -1.531
_refine_diff_density_rms         0.334



